Related papers: Tin-selenium compounds at ambient and high pressur…
The tin sulfides represent a materials platform for earth-abundant semiconductor technologies. We present a first-principles study of the five known and proposed phases of SnS together with SnS2 and Sn2S3. Lattice-dynamics techniques are…
Sn(1-x)In(x)Te is a possible candidate for topological superconductivity. Previous work has shown that substitution of In for Sn in the topological crystalline insulator SnTe results in superconductivity, with the transition temperature,…
Since there is both strong electron-phonon coupling during a ferroelectric/FE transition and superconducting/SC transition, it has been an important topic to explore superconductivity from the FE instability. Sn$_2$P$_2$Se$_6$ arouses broad…
Synchrotron X-ray diffraction and Raman spectroscopy have been used to study chemical reactions of molecular hydrogen (H2) with sulfur (S) at high pressures. We find theoretically predicted Cccm and Im-3m H3S to be the reaction products at…
Tin sulfide (SnS) was successfully synthesized in single crystals by a melt and slow-cooling method. The obtained sample was characterized by an X-ray diffraction, an energy dispersive spectrometry, and an X-ray photoelectron spectroscopy.…
Silicon undergoes a phase transition from the semiconducting diamond phase to the metallic beta-Sn phase under pressure. We use quantum Monte Carlo calculations to predict the transformation pressure and compare the results to density…
The compression of SH$_2$ and its subsequent decomposition to SH$_3$, presumably in a cubic Im$\overline{3}$m structure, has lead to the discovery of conventional superconductivity with the highest measured and confirmed $T_c$ to date, 203…
Binary tin sulfides are appealing because of their simple stoichiometry and semiconducting properties and are potentially cost-effective optoelectronic materials. The multivalency of Sn allows yet more intermediate compositions,…
The high-pressure behavior of silicon telluride (Si2Te3), a two-dimensional (2D) layered material, was investigated using synchrotron X-ray powder diffraction in a diamond anvil cell to 11.5 GPa coupled with first-principles theory. Si2Te3…
Density functional theory based study of the pressure dependent physical properties of binary SnS compound has been carried out. The computed elastic constants reveal that SnS is mechanically stable and brittle under ambient conditions.…
The transition metal dichalcogenide $1T$-TiSe$_2$ is a quasi-two-dimensional layered material with a phase transition towards a commensurate charge density wave (CDW) at a critical temperature T$_{c}\approx 200$K. The relationship between…
The existence of second-order structural phase transition in the SnS at a pressure of 16 GPa has been proved theoretically. The calculation is performed using the plane-wave pseudopotential approach to density-functional theory within the…
Candidates for new thermoelectric and superconducting materials, which have narrow band gap and flat bands near band edges, were searched by the high-throughput first-principles calculation from an inorganic materials database. The…
We report the characterization of the misfit compound (Pb1-xSnxSe2)1.16(TiSe2)2, in which a [100] rocksalt bilayer of Pb1-xSnxSe, which is a topological crystalline insulator in bulk form, alternates with a double layer of the normally…
SnSe monolayers experience a temperature induced two-dimensional Pnm2$_1 \to$ P4/nmm structural transformation precipitated by the softening of vibrational modes. The standard theoretical treatment of thermoelectricity---which relies on a…
Polycrystalline Sb 2 Te 3-x Se x (0.0 < x < 1.0) samples were synthesized by the solid state reaction method. The structural analysis showed that up to the maximal concentration of Se, the samples possess the Rhombohedral crystal symmetry…
Exploring the chemistry of materials at high pressures has lead to the discovery of previously unknown exotic compounds. Here, we systematically search for all thermodynamically stable Sr-C compounds under pressure (up to 100 GPa) using the…
A systematic ab initio search for low enthalpy phases of disilane (Si_2H_6) at high pressures was performed based on the minima hopping method. We found a novel metallic phase of disilane with Cmcm symmetry, which is enthalpically more…
Iron-chalcogenide superconductor Fe$_{1.03}$Se$_{0.5}$Te$_{0.5}$ has been investigated under high pressure using synchrotron based x-ray diffraction and mid-infrared reflectance measurements at room temperature. Pressure dependence of the…
Recent experiments showed the distinct observations on the transition metal ditelluride NiTe$_2$ under pressure: one reported a superconducting phase transition at 12 GPa, whereas another observed a sign reversal of Hall resistivity at 16…